ChemSpider 2D Image | 3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-benzenesulfonamide | C18H22N6O3S

3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-benzenesulfonamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID394686

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-benzenesulfonamide
3-{[6-(Cyclohexylmethoxy)-3H-purin-2-yl]amino}benzenesulfonamide [ACD/IUPAC Name]
3-{[6-(Cyclohexylméthoxy)-3H-purin-2-yl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
3-{[6-(Cyclohexylmethoxy)-3H-purin-2-yl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
3-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}benzenesulfonamide
benzenesulfonamide, 3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]-
Benzenesulfonamide, 3-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]- [ACD/Index Name]
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
N76

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.05
ACD/KOC (pH 5.5): 318.09
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.62
ACD/KOC (pH 7.4): 311.88
Polar Surface Area: 144 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 75.3±3.0 dyne/cm
Molar Volume: 283.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.74E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.939
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -12.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.0859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.2358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2461
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.32E-010 Pa (1.74E-012 mm Hg)
  Log Koa (Koawin est  ): 15.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.6785 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3505
      Log Koc:  3.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.618 (BCF = 41.5)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.39E+010  hours   (3.496E+009 days)
    Half-Life from Model Lake : 9.153E+011  hours   (3.814E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0211          1            1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.369           1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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